GENERAL INFO

Title: 000183693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 2 N 3 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2136.89116290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6775 -3.3898 0.3591 4.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6184 -142.8807 -153.2714 2.9926 -2.0837 -3.5666

JOB |

Energies

Energy Value Units
SCF Done: -2136.89110083 Eh
Zero-point correction 0.269784 Eh
Thermal correction to Energy 0.291632 Eh
Thermal correction to Enthalpy 0.292576 Eh
Thermal correction to Gibbs Free Energy 0.216510 Eh
Sum of electronic and zero-point Energies -2136.621317 Eh
Sum of electronic and thermal Energies -2136.599469 Eh
Sum of electronic and thermal Enthalpies -2136.598525 Eh
Sum of electronic and thermal Free Energies -2136.674591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0663 -2.4259 -1.8727 4.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7735 -149.3989 -147.5013 2.1521 -0.3718 5.8743

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